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C22H14N2O7 | Cheminformatics
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[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

Molecular Formula : C22H14N2O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate is a drug-like molecule.

MolName : [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

MolecularFormula : C22H14N2O7

Smiles : [O-][N+](c(cc1)ccc1C(Oc(cc1)ccc1C(/C=C/c1cccc([N+]([O-])=O)c1)=O)=O)=O

InChI : InChI=1S/C22H14N2O7/c25-21(13-4-15-2-1-3-19(14-15)24(29)30)16-7-11-20(12-8-16)31-22(26)17-5-9-18(10-6-17)23(27)28/h1-14H

InChIK : FGOGHNCBAWMQTI-UHFFFAOYSA-N

TotalMolweight : 418.36

Molweight : 418.36

MonoisotopicMass : 418.080103

CLogP : 2.8911

CLogS : -6.23

H Acceptors : 9

TotalSurfaceArea : 312.12

Relative PSA : 0.31052

PolarSurfaceArea : 135.01

Druglikeness : -4.9484

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.64516

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 3

Symmetricatoms : 4

AcidicOxygens : 2

StereoCon :

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1 - [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
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